CID 107295

Dimethyl 2-methyl-5-methyleneadipate

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

CC(CCC(=C)C(=O)OC)C(=O)OC

InChI

InChI=1S/C10H16O4/c1-7(9(11)13-3)5-6-8(2)10(12)14-4/h8H,1,5-6H2,2-4H3

InChIKey

SUISJNPVANLQPB-UHFFFAOYSA-N

Compound name

dimethyl 2-methyl-5-methylidenehexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 51
Patents: 200.10486 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	201.11214	144.8
[M+Na]+	223.09408	150.5
[M-H]-	199.09758	144.8
[M+NH4]+	218.13868	163.9
[M+K]+	239.06802	151.2
[M+H-H2O]+	183.10212	139.8
[M+HCOO]-	245.10306	165.0
[M+CH3COO]-	259.11871	186.6
[M+Na-2H]-	221.07953	145.0
[M]+	200.10431	148.7
[M]-	200.10541	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe